Spectrum VF-NPL-LTQ005248 for Meglutol

Rating: (*)★(*)★(*)★(*)☆( )☆
  • Originally submitted to the Vaniya/Fiehn Natural Products Library

Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)
C6H10O5
162.05282341999998
O=C(O)CC(O)(C)CC(=O)O
NPOAOTPXWNWTSH-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
35
MX_UC_1995_p25_C11_NEG_iTree_02.raw
negative
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.0
NaN
161.05021421936738
M-H
28.97729375900325 ppm
0.0046667993673850106 Da